5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H10N2O4S2 — CID 57397968

IUPAC5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc3c(c2)COC3=O)s1
InChIInChI=1S/C17H10N2O4S2/c20-14-12(15(21)19-17(24)18-14)6-10-2-4-13(25-10)8-1-3-11-9(5-8)7-23-16(11)22/h1-6H,7H2,(H2,18,19,20,21,24)
InChIKeyPMHNLEVTQIKNGD-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.00
Rot. Bonds2

About 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 57397968) has the molecular formula C17H10N2O4S2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID57397968
Molecular FormulaC17H10N2O4S2
Molecular Weight370.41 g/mol
Exact Mass370.01
IUPAC Name5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc3c(c2)COC3=O)s1
InChIInChI=1S/C17H10N2O4S2/c20-14-12(15(21)19-17(24)18-14)6-10-2-4-13(25-10)8-1-3-11-9(5-8)7-23-16(11)22/h1-6H,7H2,(H2,18,19,20,21,24)
InChIKeyPMHNLEVTQIKNGD-UHFFFAOYSA-N
XLogP2.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 57397968) is 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc3c(c2)COC3=O)s1.
What is the InChIKey of 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PMHNLEVTQIKNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O4S2/c20-14-12(15(21)19-17(24)18-14)6-10-2-4-13(25-10)8-1-3-11-9(5-8)7-23-16(11)22/h1-6H,7H2,(H2,18,19,20,21,24).
What are the key properties of 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 370.41 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 57397968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).